Background: Currently CCP4i puts each structure determination into a separate project directory, and automatically keeps a “Project History Database” recording.

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Presentation transcript:

Background: Currently CCP4i puts each structure determination into a separate project directory, and automatically keeps a “Project History Database” recording information for each job run: Date Taskname Title entered by the user Status (finished, failed, killed, etc) Parameters used to run the job Lists of input & output files Optional annotation via electronic notebook Advantages: automatically organises data easy to review project progress, parameters, input & output allows backtracking & branching (i.e. rerun with slightly different parameters) Disadvantages: The GUI and database are mixed at code level, so the database is only accessible from within CCP4i Cannot produce summaries of the project Difficult to trace back paths through project history e.g. for errors or to determine provenance of data

Aims Workplan Enable visualisation of CCP4i project history data: different presentations of CCP4i project history information independent GUI for visualisation and interaction with the database Enable searching through project history: determine paths (logical- and data-flow) identify source of particular data items identify points in history tree where failures occur Enable access to data required by applications: extract/supply data from/to CCP4i database to applications (CCP4/non-CCP4) extract/supply data from/to other databases (e.g. LIMS, facility database etc) Workplan Separate Project History Database from CCP4i: allow access (read & write) for (non-CCP4) applications allow multiple users to access single database simultaneously allow access across distributed computing environments Enable data tracking within projects identify and store additional information to infer previous/next steps enable communication with multiple database backends (SQL, XML, …) interactions with external databases to fill in gaps

CCP4i Synchrotron Database Application “X” Database Server CCP4i Crystallisation Database Project History Database Visualisation GUI Remote Systems Remote Systems

Separate Project History Database from CCP4i: Aims & Workplan Separate Project History Database from CCP4i: allow access (read & write) for (non-CCP4) applications allow multiple users to access single database simultaneously allow access across distributed computing environments Enable data tracking within projects identify and store additional information to infer previous/next steps enable multiple database backends (SQL, XML, …) interactions with external databases to fill in gaps Visualisation of project history data different presentations of project history information independent GUI for visualisation and interaction